2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxy-3-propylphenyl)acetate

C20H21N2O3- — CID 22038924

IUPAC2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxy-3-propylphenyl)acetate
SMILESCCCc1cc(CC)cc(C(Nc2ccc(C#N)cc2)C(=O)[O-])c1O
InChIInChI=1S/C20H22N2O3/c1-3-5-15-10-13(4-2)11-17(19(15)23)18(20(24)25)22-16-8-6-14(12-21)7-9-16/h6-11,18,22-23H,3-5H2,1-2H3,(H,24,25)/p-1
InChIKeyIVKYWUJGKNUBEQ-UHFFFAOYSA-M
MW337.40 g/mol
LogP2.68
Rot. Bonds7

About 2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxy-3-propylphenyl)acetate

2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxy-3-propylphenyl)acetate (PubChem CID 22038924) has the molecular formula C20H21N2O3- and a molecular weight of 337.40 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxy-3-propylphenyl)acetate.

Molecular Properties

Compound Name2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxy-3-propylphenyl)acetate
PubChem CID22038924
Molecular FormulaC20H21N2O3-
Molecular Weight337.40 g/mol
Exact Mass337.16
IUPAC Name2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxy-3-propylphenyl)acetate
SMILESCCCc1cc(CC)cc(C(Nc2ccc(C#N)cc2)C(=O)[O-])c1O
InChIInChI=1S/C20H22N2O3/c1-3-5-15-10-13(4-2)11-17(19(15)23)18(20(24)25)22-16-8-6-14(12-21)7-9-16/h6-11,18,22-23H,3-5H2,1-2H3,(H,24,25)/p-1
InChIKeyIVKYWUJGKNUBEQ-UHFFFAOYSA-M
XLogP2.68
TPSA96.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyanoanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]acetate
CID 22038711
2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-5-methyl-3-propylphenyl]acetate
CID 22039740
2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxyphenyl)acetic acid
CID 22038965
2-(4-cyanoanilino)-2-(3-ethyl-5-phenoxyphenyl)acetate
CID 22039629
2-(4-cyanoanilino)-2-(3-ethyl-5-hydroxyphenyl)acetic acid
CID 22039520
2-(4-cyanoanilino)-2-(3-ethyl-4-propoxyphenyl)acetate
CID 22038798
2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-hydroxyphenyl)acetate
CID 22038934
2-(4-cyanoanilino)-2-(3,4-dipropoxyphenyl)acetate
CID 22040204
2-(4-amino-3-ethoxyphenyl)-2-(4-cyanoanilino)acetate
CID 22039322
2-[2-[2-(benzenesulfonamido)ethoxy]-5-ethylphenyl]-2-(4-cyanoanilino)acetate
CID 22040156
2-(4-cyanoanilino)-2-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethylphenyl]acetate
CID 22039241
2-(4-cyanoanilino)-2-[5-ethyl-2-hydroxy-3-(2-methylpropyl)phenyl]propanoic acid
CID 54422770

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxy-3-propylphenyl)acetate?
The IUPAC name of 2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxy-3-propylphenyl)acetate (CID 22038924) is 2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxy-3-propylphenyl)acetate.
What is the SMILES notation for 2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxy-3-propylphenyl)acetate?
The canonical SMILES for 2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxy-3-propylphenyl)acetate is CCCc1cc(CC)cc(C(Nc2ccc(C#N)cc2)C(=O)[O-])c1O.
What is the InChIKey of 2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxy-3-propylphenyl)acetate?
The InChIKey is IVKYWUJGKNUBEQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22N2O3/c1-3-5-15-10-13(4-2)11-17(19(15)23)18(20(24)25)22-16-8-6-14(12-21)7-9-16/h6-11,18,22-23H,3-5H2,1-2H3,(H,24,25)/p-1.
What are the key properties of 2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxy-3-propylphenyl)acetate?
2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxy-3-propylphenyl)acetate has a molecular weight of 337.40 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxy-3-propylphenyl)acetate is sourced from PubChem (CID 22038924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).